CID 101355

3-methoxy-2,5-toluquinone

Structural Information

Molecular Formula
C8H8O3
SMILES
CC1=CC(=O)C=C(C1=O)OC
InChI
InChI=1S/C8H8O3/c1-5-3-6(9)4-7(11-2)8(5)10/h3-4H,1-2H3
InChIKey
HVGWDVJUMODUIZ-UHFFFAOYSA-N
Compound name
2-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

58
Patents

152.04735 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.054626 124.9
[M+Na]+ 175.036568 135.1
[M-H]- 151.040074 129.6
[M+NH4]+ 170.081173 146.8
[M+K]+ 191.010508 134.2
[M+H-H2O]+ 135.044610 120.1
[M+HCOO]- 197.045551 149.5
[M+CH3COO]- 211.061201 176.4
[M+Na-2H]- 173.022016 130.9
[M]+ 152.04680142 127.2
[M]- 152.04789858 127.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe